FMO DATABASE

FMODB ID: N1VNQ

Calculation Name: 3PE5-A-Xray318

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PE5

Chain ID: A

ChEMBL ID:

UniProt ID: A7VV38

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	280
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-3822487.774842
FMO2-HF: Nuclear repulsion	3712731.070886
FMO2-HF: Total energy	-109756.703956
FMO2-MP2: Total energy	-110073.421198

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:100:ACE )

Summations of interaction energy for fragment #1(A:100:ACE )

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-0.975	0.795	-0.008	-0.856	-0.906	-0.004

Interaction energy analysis for fragmet #1(A:100:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.011 / q_NPA : -0.020

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	102	LEU	0	0.013	0.039	3.812	-0.368	1.348	-0.008	-0.852	-0.856	-0.004
4	A	103	ILE	0	-0.025	-0.012	5.090	0.281	0.335	0.000	-0.004	-0.050	0.000
5	A	104	LYS	1	0.848	0.913	6.753	-0.313	-0.313	0.000	0.000	0.000	0.000
6	A	105	ASP	-1	-0.713	-0.830	8.351	0.242	0.242	0.000	0.000	0.000	0.000
7	A	106	PRO	0	-0.038	-0.012	10.529	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	107	MET	0	-0.095	-0.048	13.147	-0.025	-0.025	0.000	0.000	0.000	0.000
9	A	108	VAL	0	0.001	-0.003	14.204	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	109	LEU	0	-0.040	0.004	14.379	0.018	0.018	0.000	0.000	0.000	0.000
11	A	110	ASN	0	0.020	0.019	13.077	-0.032	-0.032	0.000	0.000	0.000	0.000
12	A	111	ILE	0	0.010	0.000	16.429	0.013	0.013	0.000	0.000	0.000	0.000
13	A	112	MET	0	-0.002	0.009	18.213	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	113	LEU	0	-0.016	-0.011	19.965	0.010	0.010	0.000	0.000	0.000	0.000
15	A	114	PHE	0	0.022	-0.005	20.359	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	115	GLY	0	0.014	0.015	25.700	0.006	0.006	0.000	0.000	0.000	0.000
17	A	116	SER	0	-0.038	-0.062	29.391	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	117	ASP	-1	-0.776	-0.886	31.154	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	118	GLU	-1	-0.897	-0.956	33.255	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	119	ARG	1	0.924	0.949	32.431	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	120	PRO	0	-0.017	-0.016	30.071	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	121	GLY	0	0.043	0.036	32.572	0.002	0.002	0.000	0.000	0.000	0.000
23	A	122	GLU	-1	-0.984	-1.002	34.059	0.000	0.000	0.000	0.000	0.000	0.000
24	A	123	THR	0	-0.065	-0.017	33.635	0.001	0.001	0.000	0.000	0.000	0.000
25	A	124	GLY	0	-0.018	-0.010	30.061	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	125	TYR	0	0.011	-0.003	25.424	0.007	0.007	0.000	0.000	0.000	0.000
27	A	126	GLY	0	-0.004	0.028	29.126	0.001	0.001	0.000	0.000	0.000	0.000
28	A	127	ARG	1	0.899	0.937	29.509	0.026	0.026	0.000	0.000	0.000	0.000
29	A	128	SER	0	-0.034	0.004	26.779	0.004	0.004	0.000	0.000	0.000	0.000
30	A	129	ASP	-1	-0.857	-0.929	27.659	-0.044	-0.044	0.000	0.000	0.000	0.000
31	A	130	THR	0	-0.041	-0.010	27.770	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	131	MET	0	0.012	0.015	20.032	0.004	0.004	0.000	0.000	0.000	0.000
33	A	132	MET	0	-0.014	-0.016	23.646	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	133	LEU	0	0.023	0.008	16.151	0.009	0.009	0.000	0.000	0.000	0.000
35	A	134	LEU	0	-0.002	0.005	20.570	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	135	SER	0	0.010	-0.012	17.131	0.002	0.002	0.000	0.000	0.000	0.000
37	A	136	ILE	0	-0.057	-0.035	19.211	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	137	ASP	-1	-0.723	-0.866	18.683	0.037	0.037	0.000	0.000	0.000	0.000
39	A	138	ASN	0	0.058	0.013	19.121	-0.018	-0.018	0.000	0.000	0.000	0.000
40	A	139	ARG	1	0.770	0.869	14.324	-0.108	-0.108	0.000	0.000	0.000	0.000
41	A	140	ASN	0	-0.033	-0.019	19.259	0.001	0.001	0.000	0.000	0.000	0.000
42	A	141	LYS	1	0.882	0.951	22.217	-0.055	-0.055	0.000	0.000	0.000	0.000
43	A	142	LYS	1	0.880	0.925	22.882	0.008	0.008	0.000	0.000	0.000	0.000
44	A	143	LEU	0	-0.031	-0.005	22.885	0.006	0.006	0.000	0.000	0.000	0.000
45	A	144	LYS	1	0.785	0.905	19.728	0.020	0.020	0.000	0.000	0.000	0.000
46	A	145	LEU	0	0.013	-0.006	22.142	0.003	0.003	0.000	0.000	0.000	0.000
47	A	146	THR	0	0.028	0.011	20.137	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	147	SER	0	-0.042	-0.010	22.359	0.004	0.004	0.000	0.000	0.000	0.000
49	A	148	PHE	0	0.036	0.026	17.992	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	149	MET	0	-0.003	0.005	23.467	0.009	0.009	0.000	0.000	0.000	0.000
51	A	150	ARG	1	0.824	0.918	25.690	0.042	0.042	0.000	0.000	0.000	0.000
52	A	151	ASP	-1	-0.795	-0.888	26.936	-0.066	-0.066	0.000	0.000	0.000	0.000
53	A	152	THR	0	-0.021	-0.035	22.779	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	153	TYR	0	-0.024	-0.006	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	154	VAL	0	0.002	-0.003	19.603	-0.016	-0.016	0.000	0.000	0.000	0.000
56	A	155	ASN	0	-0.025	-0.021	17.769	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	156	VAL	0	0.039	0.020	17.865	-0.020	-0.020	0.000	0.000	0.000	0.000
58	A	157	PRO	0	0.010	-0.007	15.318	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	158	GLU	-1	-0.971	-0.989	17.827	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	159	TRP	0	-0.035	-0.020	20.763	0.015	0.015	0.000	0.000	0.000	0.000
61	A	160	GLY	0	-0.031	0.002	21.580	0.005	0.005	0.000	0.000	0.000	0.000
62	A	161	ASP	-1	-0.864	-0.933	22.148	-0.175	-0.175	0.000	0.000	0.000	0.000
63	A	162	THR	0	-0.003	-0.015	23.813	0.018	0.018	0.000	0.000	0.000	0.000
64	A	163	LYS	1	0.923	0.986	24.505	0.054	0.054	0.000	0.000	0.000	0.000
65	A	164	LEU	0	0.024	0.014	20.595	0.001	0.001	0.000	0.000	0.000	0.000
66	A	165	THR	0	-0.010	-0.006	23.407	0.005	0.005	0.000	0.000	0.000	0.000
67	A	166	HIS	0	-0.064	-0.042	26.008	0.012	0.012	0.000	0.000	0.000	0.000
68	A	167	ALA	0	0.057	0.043	20.926	0.005	0.005	0.000	0.000	0.000	0.000
69	A	168	TYR	0	-0.003	0.011	23.015	0.008	0.008	0.000	0.000	0.000	0.000
70	A	169	SER	0	-0.018	-0.013	24.547	0.009	0.009	0.000	0.000	0.000	0.000
71	A	170	TYR	0	-0.059	-0.035	24.464	0.005	0.005	0.000	0.000	0.000	0.000
72	A	171	GLY	0	0.020	-0.003	22.509	0.003	0.003	0.000	0.000	0.000	0.000
73	A	172	GLY	0	-0.018	-0.003	22.399	0.007	0.007	0.000	0.000	0.000	0.000
74	A	173	PRO	0	-0.010	-0.019	21.609	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	174	ALA	0	0.016	0.007	18.140	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	175	LEU	0	0.052	0.061	17.068	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	176	ALA	0	0.007	-0.007	17.956	-0.023	-0.023	0.000	0.000	0.000	0.000
78	A	177	ILE	0	-0.014	-0.013	14.046	-0.019	-0.019	0.000	0.000	0.000	0.000
79	A	178	GLU	-1	-0.884	-0.931	12.755	-0.151	-0.151	0.000	0.000	0.000	0.000
80	A	179	THR	0	-0.024	-0.028	13.733	-0.058	-0.058	0.000	0.000	0.000	0.000
81	A	180	ILE	0	-0.014	0.003	15.006	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	181	GLU	-1	-0.808	-0.901	10.108	-0.120	-0.120	0.000	0.000	0.000	0.000
83	A	182	ARG	1	0.876	0.948	11.010	0.179	0.179	0.000	0.000	0.000	0.000
84	A	183	ASN	0	-0.110	-0.065	12.249	-0.049	-0.049	0.000	0.000	0.000	0.000
85	A	184	PHE	0	0.015	0.000	13.903	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	185	GLY	0	0.029	0.024	9.815	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	186	ILE	0	-0.022	-0.004	9.032	-0.085	-0.085	0.000	0.000	0.000	0.000
88	A	187	ASP	-1	-0.816	-0.917	7.742	0.292	0.292	0.000	0.000	0.000	0.000
89	A	188	ILE	0	-0.083	-0.043	9.811	0.041	0.041	0.000	0.000	0.000	0.000
90	A	189	ASP	-1	-0.829	-0.896	12.831	0.236	0.236	0.000	0.000	0.000	0.000
91	A	190	ARG	1	0.750	0.857	14.286	-0.151	-0.151	0.000	0.000	0.000	0.000
92	A	191	TYR	0	0.049	0.021	17.676	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	192	ALA	0	-0.011	0.011	20.411	0.010	0.010	0.000	0.000	0.000	0.000
94	A	193	VAL	0	-0.016	0.000	24.218	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	194	VAL	0	0.010	-0.002	26.739	0.005	0.005	0.000	0.000	0.000	0.000
96	A	195	TYR	0	-0.016	-0.004	29.742	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	196	PHE	0	0.050	0.007	32.415	0.002	0.002	0.000	0.000	0.000	0.000
98	A	197	ASP	-1	-0.902	-0.940	35.879	0.002	0.002	0.000	0.000	0.000	0.000
99	A	198	THR	0	0.015	0.001	33.946	0.002	0.002	0.000	0.000	0.000	0.000
100	A	199	PHE	0	-0.040	-0.023	33.103	0.002	0.002	0.000	0.000	0.000	0.000
101	A	200	PRO	0	-0.028	0.011	38.008	0.001	0.001	0.000	0.000	0.000	0.000
102	A	201	GLY	0	0.056	0.009	40.577	0.001	0.001	0.000	0.000	0.000	0.000
103	A	202	ILE	0	0.016	0.015	35.375	0.001	0.001	0.000	0.000	0.000	0.000
104	A	203	VAL	0	0.021	0.024	38.627	0.001	0.001	0.000	0.000	0.000	0.000
105	A	204	ASP	-1	-0.822	-0.919	40.928	0.002	0.002	0.000	0.000	0.000	0.000
106	A	205	THR	0	-0.099	-0.062	40.284	0.001	0.001	0.000	0.000	0.000	0.000
107	A	206	LEU	0	-0.013	-0.010	36.754	0.001	0.001	0.000	0.000	0.000	0.000
108	A	207	GLY	0	-0.044	-0.008	41.346	0.000	0.000	0.000	0.000	0.000	0.000
109	A	208	GLY	0	-0.024	-0.009	43.523	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	209	ILE	0	-0.053	-0.037	38.280	0.001	0.001	0.000	0.000	0.000	0.000
111	A	210	GLU	-1	-0.929	-0.962	41.553	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	211	VAL	0	-0.007	-0.001	40.297	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	212	GLU	-1	-0.868	-0.939	42.041	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	213	MET	0	-0.069	-0.040	41.269	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	214	THR	0	0.059	0.020	44.994	0.001	0.001	0.000	0.000	0.000	0.000
116	A	215	GLN	0	0.024	-0.007	48.071	0.001	0.001	0.000	0.000	0.000	0.000
117	A	216	THR	0	0.019	0.035	47.455	0.000	0.000	0.000	0.000	0.000	0.000
118	A	217	GLU	-1	-0.896	-0.946	46.015	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	218	ALA	0	0.077	0.015	47.744	0.001	0.001	0.000	0.000	0.000	0.000
120	A	219	ASP	-1	-0.933	-0.934	51.002	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	220	VAL	0	0.004	-0.001	46.737	0.000	0.000	0.000	0.000	0.000	0.000
122	A	221	MET	0	-0.067	-0.025	45.727	0.000	0.000	0.000	0.000	0.000	0.000
123	A	222	ASN	0	-0.069	-0.037	49.411	0.002	0.002	0.000	0.000	0.000	0.000
124	A	223	GLU	-1	-0.964	-0.976	51.878	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	224	SER	0	-0.031	0.008	48.415	0.000	0.000	0.000	0.000	0.000	0.000
126	A	225	VAL	0	-0.066	-0.031	50.066	0.001	0.001	0.000	0.000	0.000	0.000
127	A	226	GLY	0	0.028	-0.002	52.497	0.000	0.000	0.000	0.000	0.000	0.000
128	A	227	PRO	0	0.092	0.027	56.037	0.000	0.000	0.000	0.000	0.000	0.000
129	A	228	GLU	-1	-0.961	-0.975	58.367	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	229	PHE	0	-0.133	-0.065	53.198	0.001	0.001	0.000	0.000	0.000	0.000
131	A	230	ALA	0	-0.053	-0.016	53.585	0.000	0.000	0.000	0.000	0.000	0.000
132	A	231	ASN	0	-0.038	-0.013	53.150	0.000	0.000	0.000	0.000	0.000	0.000
133	A	232	PHE	0	-0.034	-0.045	48.156	0.000	0.000	0.000	0.000	0.000	0.000
134	A	233	THR	0	-0.040	-0.032	51.250	0.000	0.000	0.000	0.000	0.000	0.000
135	A	234	GLU	-1	-0.988	-1.002	49.984	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	235	GLY	0	0.040	0.026	48.039	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	236	LYS	1	0.866	0.941	44.105	0.012	0.012	0.000	0.000	0.000	0.000
138	A	237	ASN	0	0.082	0.076	46.503	0.002	0.002	0.000	0.000	0.000	0.000
139	A	238	THR	0	-0.015	-0.013	45.512	0.000	0.000	0.000	0.000	0.000	0.000
140	A	239	LEU	0	0.012	0.011	41.778	0.000	0.000	0.000	0.000	0.000	0.000
141	A	240	ASN	0	0.077	0.047	44.711	0.000	0.000	0.000	0.000	0.000	0.000
142	A	241	GLY	0	0.006	-0.021	42.636	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	242	ALA	0	0.003	-0.018	43.312	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	243	THR	0	0.032	-0.002	45.335	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	244	ALA	0	0.019	0.017	40.387	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	245	LEU	0	-0.014	-0.009	39.607	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	246	VAL	0	0.008	-0.004	41.631	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	247	TYR	0	0.050	0.005	39.208	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	248	VAL	0	-0.035	-0.012	37.114	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	249	ARG	1	0.836	0.900	38.241	0.008	0.008	0.000	0.000	0.000	0.000
151	A	250	ILE	0	0.024	0.036	40.584	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	251	ARG	1	0.877	0.936	39.826	0.028	0.028	0.000	0.000	0.000	0.000
153	A	252	TYR	0	0.019	0.031	43.137	0.001	0.001	0.000	0.000	0.000	0.000
154	A	253	GLY	0	0.008	-0.005	45.537	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	254	VAL	0	-0.020	-0.044	42.159	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	255	GLY	0	0.029	0.021	41.042	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	256	ASP	-1	-0.794	-0.890	41.165	-0.029	-0.029	0.000	0.000	0.000	0.000
158	A	257	ASP	-1	-0.891	-0.951	36.346	-0.038	-0.038	0.000	0.000	0.000	0.000
159	A	258	PHE	0	0.073	0.030	32.760	0.000	0.000	0.000	0.000	0.000	0.000
160	A	259	GLY	0	0.076	0.037	36.182	0.000	0.000	0.000	0.000	0.000	0.000
161	A	260	ARG	1	0.895	0.955	36.626	0.029	0.029	0.000	0.000	0.000	0.000
162	A	261	THR	0	-0.041	-0.026	31.646	0.001	0.001	0.000	0.000	0.000	0.000
163	A	262	GLN	0	-0.005	-0.021	32.086	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	263	ARG	1	0.892	0.970	34.920	0.026	0.026	0.000	0.000	0.000	0.000
165	A	264	GLN	0	-0.068	-0.039	33.711	0.000	0.000	0.000	0.000	0.000	0.000
166	A	265	ARG	1	0.876	0.934	27.762	0.046	0.046	0.000	0.000	0.000	0.000
167	A	266	ASP	-1	-0.890	-0.947	32.125	-0.029	-0.029	0.000	0.000	0.000	0.000
168	A	267	PHE	0	-0.006	-0.008	34.590	0.004	0.004	0.000	0.000	0.000	0.000
169	A	268	MET	0	-0.009	-0.017	28.451	0.002	0.002	0.000	0.000	0.000	0.000
170	A	269	LEU	0	0.002	0.004	28.473	0.003	0.003	0.000	0.000	0.000	0.000
171	A	270	GLN	0	-0.006	0.000	31.885	0.003	0.003	0.000	0.000	0.000	0.000
172	A	271	VAL	0	-0.022	0.001	33.683	0.003	0.003	0.000	0.000	0.000	0.000
173	A	272	LEU	0	0.003	-0.002	28.058	0.004	0.004	0.000	0.000	0.000	0.000
174	A	273	ASN	0	0.049	0.017	31.833	0.005	0.005	0.000	0.000	0.000	0.000
175	A	274	LYS	1	0.858	0.933	33.329	0.001	0.001	0.000	0.000	0.000	0.000
176	A	275	VAL	0	-0.035	-0.027	32.457	0.002	0.002	0.000	0.000	0.000	0.000
177	A	276	LYS	1	0.865	0.948	29.935	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	277	GLY	0	-0.018	-0.005	33.011	0.002	0.002	0.000	0.000	0.000	0.000
179	A	278	THR	0	-0.039	-0.029	36.366	0.001	0.001	0.000	0.000	0.000	0.000
180	A	279	ARG	1	0.892	0.934	33.771	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	280	ASP	-1	-0.860	-0.893	38.698	0.019	0.019	0.000	0.000	0.000	0.000
182	A	281	VAL	0	0.065	0.014	38.624	0.000	0.000	0.000	0.000	0.000	0.000
183	A	282	GLY	0	0.029	0.025	39.681	0.001	0.001	0.000	0.000	0.000	0.000
184	A	283	THR	0	-0.028	-0.028	40.080	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	284	LEU	0	0.027	0.015	34.971	0.000	0.000	0.000	0.000	0.000	0.000
186	A	285	LEU	0	-0.012	-0.015	36.588	0.001	0.001	0.000	0.000	0.000	0.000
187	A	286	THR	0	-0.020	-0.022	37.770	0.000	0.000	0.000	0.000	0.000	0.000
188	A	287	LEU	0	0.020	-0.002	35.408	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	288	LEU	0	0.004	0.004	31.565	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	289	THR	0	-0.068	-0.023	34.958	0.000	0.000	0.000	0.000	0.000	0.000
191	A	290	LYS	1	0.811	0.921	37.574	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	291	ILE	0	0.023	0.022	31.234	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	292	LEU	0	-0.022	-0.007	31.903	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	293	PRO	0	-0.014	-0.002	33.723	0.000	0.000	0.000	0.000	0.000	0.000
195	A	294	GLY	0	-0.006	-0.004	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	295	VAL	0	0.000	0.006	27.970	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	296	THR	0	-0.013	0.002	25.637	0.001	0.001	0.000	0.000	0.000	0.000
198	A	297	THR	0	0.003	-0.033	23.068	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	298	ASN	0	0.007	0.012	17.647	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	299	ILE	0	0.001	0.003	20.885	0.016	0.016	0.000	0.000	0.000	0.000
201	A	300	SER	0	-0.003	0.008	22.212	-0.012	-0.012	0.000	0.000	0.000	0.000
202	A	301	VAL	0	0.074	0.010	24.159	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	302	ASN	0	-0.002	-0.010	24.990	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	303	GLU	-1	-0.807	-0.894	20.111	0.135	0.135	0.000	0.000	0.000	0.000
205	A	304	MET	0	0.002	0.000	23.737	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	305	ALA	0	-0.013	0.002	26.452	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	306	GLY	0	0.021	0.006	25.310	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	307	LEU	0	-0.004	0.007	21.670	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	308	ALA	0	0.019	0.019	25.727	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	309	GLY	0	0.007	0.002	28.903	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	310	GLY	0	0.008	-0.011	26.050	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	311	ALA	0	-0.012	-0.012	27.084	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	312	ILE	0	-0.043	-0.014	28.902	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	313	SER	0	-0.076	-0.038	29.309	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	314	SER	0	-0.006	-0.011	26.849	0.001	0.001	0.000	0.000	0.000	0.000
216	A	315	TYR	0	0.040	0.025	22.916	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	316	MET	0	-0.025	0.002	27.250	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	317	ASP	-1	-0.946	-0.971	30.355	0.021	0.021	0.000	0.000	0.000	0.000
219	A	318	TYR	0	-0.115	-0.045	23.330	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	319	PRO	0	0.026	0.031	27.969	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	320	MET	0	0.011	-0.005	27.302	0.001	0.001	0.000	0.000	0.000	0.000
222	A	321	TYR	0	0.005	0.005	25.166	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	322	GLN	0	0.056	0.044	25.687	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	323	PHE	0	0.045	0.013	21.073	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	324	ARG	1	0.876	0.945	24.755	0.063	0.063	0.000	0.000	0.000	0.000
226	A	325	LEU	0	0.026	0.047	20.242	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	326	PRO	0	0.024	-0.011	23.614	0.005	0.005	0.000	0.000	0.000	0.000
228	A	327	GLU	-1	-0.826	-0.917	23.649	-0.109	-0.109	0.000	0.000	0.000	0.000
229	A	328	ASP	-1	-0.929	-0.976	26.735	-0.064	-0.064	0.000	0.000	0.000	0.000
230	A	329	GLY	0	-0.053	-0.028	29.725	0.002	0.002	0.000	0.000	0.000	0.000
231	A	330	ALA	0	-0.038	0.000	25.925	0.000	0.000	0.000	0.000	0.000	0.000
232	A	331	PHE	0	0.049	0.016	26.978	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	332	SER	0	-0.008	0.005	29.060	0.009	0.009	0.000	0.000	0.000	0.000
234	A	333	ALA	0	-0.004	-0.014	31.037	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	334	VAL	0	-0.031	-0.002	31.040	0.005	0.005	0.000	0.000	0.000	0.000
236	A	335	ASP	-1	-0.952	-0.983	33.200	-0.058	-0.058	0.000	0.000	0.000	0.000
237	A	336	VAL	0	-0.007	-0.011	30.086	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	337	ASP	-1	-0.858	-0.935	32.452	-0.064	-0.064	0.000	0.000	0.000	0.000
239	A	338	ALA	0	-0.091	-0.034	29.553	0.004	0.004	0.000	0.000	0.000	0.000
240	A	339	GLY	0	-0.004	-0.007	31.541	0.003	0.003	0.000	0.000	0.000	0.000
241	A	340	ASN	0	-0.040	-0.019	33.355	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	341	VAL	0	-0.017	-0.008	28.449	0.000	0.000	0.000	0.000	0.000	0.000
243	A	342	LEU	0	-0.010	-0.007	27.711	0.002	0.002	0.000	0.000	0.000	0.000
244	A	343	ALA	0	-0.005	-0.007	26.521	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	344	ILE	0	0.012	0.000	21.975	0.009	0.009	0.000	0.000	0.000	0.000
246	A	345	ASP	-1	-0.925	-0.954	24.387	-0.132	-0.132	0.000	0.000	0.000	0.000
247	A	346	ASP	-1	-0.883	-0.946	22.144	-0.197	-0.197	0.000	0.000	0.000	0.000
248	A	347	TRP	0	-0.002	-0.021	17.968	-0.013	-0.013	0.000	0.000	0.000	0.000
249	A	348	ASP	-1	-0.939	-0.968	17.144	-0.341	-0.341	0.000	0.000	0.000	0.000
250	A	349	ALA	0	0.031	0.028	17.648	-0.010	-0.010	0.000	0.000	0.000	0.000
251	A	350	ALA	0	-0.008	-0.002	19.531	0.009	0.009	0.000	0.000	0.000	0.000
252	A	351	ARG	1	0.864	0.931	13.317	0.387	0.387	0.000	0.000	0.000	0.000
253	A	352	GLU	-1	-0.826	-0.884	15.635	-0.184	-0.184	0.000	0.000	0.000	0.000
254	A	353	HIS	1	0.830	0.882	16.925	0.166	0.166	0.000	0.000	0.000	0.000
255	A	354	LEU	0	-0.005	0.008	15.228	0.020	0.020	0.000	0.000	0.000	0.000
256	A	355	GLN	0	0.008	0.029	11.491	0.035	0.035	0.000	0.000	0.000	0.000
257	A	356	ARG	1	0.842	0.913	14.846	0.172	0.172	0.000	0.000	0.000	0.000
258	A	357	PHE	0	-0.013	0.001	17.586	0.026	0.026	0.000	0.000	0.000	0.000
259	A	358	ILE	0	-0.026	-0.004	15.247	0.020	0.020	0.000	0.000	0.000	0.000
260	A	359	TYR	0	0.002	-0.017	11.710	0.044	0.044	0.000	0.000	0.000	0.000
261	A	360	GLU	-1	-0.817	-0.905	15.404	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	361	ASP	-1	-0.887	-0.950	16.757	-0.031	-0.031	0.000	0.000	0.000	0.000
263	A	362	THR	0	-0.016	-0.002	11.725	0.009	0.009	0.000	0.000	0.000	0.000
264	A	363	VAL	0	-0.047	-0.038	11.322	-0.018	-0.018	0.000	0.000	0.000	0.000
265	A	364	ASP	-1	-0.839	-0.927	13.505	-0.116	-0.116	0.000	0.000	0.000	0.000
266	A	365	PRO	0	-0.129	-0.070	12.209	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	366	ILE	0	-0.052	-0.001	9.834	-0.027	-0.027	0.000	0.000	0.000	0.000
268	A	367	TYR	0	-0.035	-0.064	12.829	-0.018	-0.018	0.000	0.000	0.000	0.000
269	A	368	GLY	0	-0.010	0.011	16.601	0.022	0.022	0.000	0.000	0.000	0.000
270	A	369	PRO	0	-0.005	0.007	18.846	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	370	SER	0	0.007	-0.001	21.023	0.000	0.000	0.000	0.000	0.000	0.000
272	A	371	THR	0	-0.038	-0.019	22.990	0.010	0.010	0.000	0.000	0.000	0.000
273	A	372	GLU	-1	-0.945	-0.967	24.184	-0.068	-0.068	0.000	0.000	0.000	0.000
274	A	373	THR	0	-0.089	-0.030	24.142	0.003	0.003	0.000	0.000	0.000	0.000
275	A	374	TYR	0	0.041	0.007	21.852	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	375	GLY	0	0.022	0.011	24.735	0.005	0.005	0.000	0.000	0.000	0.000
277	A	376	SER	0	-0.065	-0.039	26.337	0.002	0.002	0.000	0.000	0.000	0.000
278	A	377	GLU	-1	-0.914	-0.971	29.340	-0.009	-0.009	0.000	0.000	0.000	0.000
279	A	378	MET	0	-0.098	-0.039	29.866	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	379	NME	0	0.013	0.019	32.363	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:100:ACE )